Title

Representing polymer molecular structure using molecular simulations for the study of liquid sorption and diffusion

Document Type

Article

Date of Original Version

6-1-2020

Abstract

Membrane-based separations enable technology for reducing energy usage. Molecular simulations of polymers have the potential to describe sorption and diffusion mechanisms of moderate-size molecules in membranes and to inform new materials development for separating liquids. Advances in simulation methods have improved equilibration of chain configurations so they provide more reliable environments for simulating permeation. In situ ‘polymerization’ can generate large equilibrated cells in reasonable computation times. Reverse mapping between coarse-grained and atomistic scales can equilibrate complex polymers. Simulations of diffusion in polymers now target materials that include polyimides and PIMs. This paper reviews the current status and illustrates recent successes in equilibrating chains and simulating relevant engineering polymers, with a motivation toward applications in the fields of sorption and diffusion.

Publication Title

Current Opinion in Chemical Engineering

Volume

28

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